Crystallography Open Database

Information card for entry 7233157

Preview

Coordinates	7233157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,7-Dichloro-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Chemical name	2,7-Dichloro-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
Formula	C10 H2 Cl2 O2 S2
Calculated formula	C10 H2 Cl2 O2 S2
SMILES	Clc1sc2c(c1)C(=O)C(=O)c1c2sc(Cl)c1
Title of publication	Benzo[1,2-b:6,5-b']dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport
Authors of publication	Yulia A. Getmanenko; Marina Fonari; Chad Risko; Bhupinder Sandhu; Elena Galan; Lingyun Zhu; Paul Tongwa; Do Kyung Hwang; Sanjeev Singh; He Wang; Shree Prakash Tiwari; Yueh-Lin Loo; Jean-Luc Bredas; Bernard Kippelen; Tatiana Timofeeva; Seth R. Marder
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	1467 - 1481
a	3.8509 ± 0.0011 Å
b	19.822 ± 0.005 Å
c	13.742 ± 0.004 Å
α	90°
β	92.669 ± 0.006°
γ	90°
Cell volume	1047.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217074 (current)	2019-07-16	cif/ Adding structures of 7233157 via cif-deposit CGI script.	7233157.cif